1-Nitronaphthalene-7,8-oxide (PAMDB000878)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB000878
Identification
Name: 1-Nitronaphthalene-7,8-oxide
Description:1-nitronaphthalene-7,8-oxide belongs to the class of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. (inferred from compound structure)
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 7-Nitro-1a,7b-dihydronaphtho1,2-boxirene
Chemical Formula: C10H7NO3
Average Molecular Weight: 189.1675
Monoisotopic Molecular Weight: 189.042593095
InChI Key: JBECFHRNFSQXPM-UHFFFAOYSA-N
InChI:InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H
CAS number: Not Available
IUPAC Name:7-nitro-1aH,7bH-naphtho[1,2-b]oxirene
Traditional IUPAC Name: 1-nitronaphthalene-7,8-oxide
SMILES:O=N(=O)C1=CC=CC2=C1C1OC1C=C2
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
Kingdom Organic compounds
Super ClassBenzenoids
Class Naphthalenes
Sub ClassNitronaphthalenes
Direct Parent Nitronaphthalenes
Alternative Parents
Substituents
  • 1-nitronaphthalene
  • Organic nitro compound
  • Organic nitrite
  • C-nitro compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Ether
  • Oxirane
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.571 mg/mLALOGPS
logP1.94ALOGPS
logP2.1ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.35 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.19 m3·mol-1ChemAxon
Polarizability17.52 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
1-Nitronaphthalene-7,8-oxide + Glutathione <> 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene
1-Nitronaphthalene-7,8-oxide + Glutathione <> 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-1a288d230329e6cbfdacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0900000000-21770251ba33b0544b68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03gi-1900000000-99d575c87c699d06b2b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-233f1b439360ed3985c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-9cd964d93c2277303ebdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015l-7900000000-1ae47e389285b9d9a010View in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB60332
Pubchem Compound ID11954053
Kegg IDC14802
ChemSpider ID10128348
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
• GSH-dependent disulfide bond oxidoreductase
General function:
Not Available
Specific function:
Not Available
Gene Name:
yfcG
Locus Tag:
PA1033
Molecular weight:
24.5 kDa